Information card for entry 7123635

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• Title of publication: Palladium Catalyzed Regioselective Elimination-Hydrocarbonylation of Propargylic Alcohols
• Authors of publication: Yuan, Yuan; Jia, Minqiang; Zhang, Wanli; Ma, Shengming
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.769 ± 0.0002 Å
• b: 17.0752 ± 0.0004 Å
• c: 18.1342 ± 0.0003 Å
• α: 90°
• β: 89.897 ± 0.002°
• γ: 90°
• Cell volume: 2715.27 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No